# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_160613
_database_code_depnum_ccdc_archive 'CCDC 2391963'
loop_
_audit_author_name
_audit_author_address
'Yuma Morimoto'
;Institute of Science Tokyo 
Japan
;
_audit_update_record             
;
2024-10-22 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
morimoto.y.al@m.titech.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C21 H24 Cu N5 O2), 2(C F3 O3 S), C4 O'
_chemical_formula_sum            'C48 H48 Cu2 F6 N10 O11 S2'
_chemical_formula_weight         1246.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.7789(6)
_cell_length_b                   8.1818(3)
_cell_length_c                   20.3388(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.7486(11)
_cell_angle_gamma                90.0000
_cell_volume                     2687.35(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18146
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_lustre     green
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1276
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_number            6156
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.033
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4802
_reflns_number_total             6156
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6156
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0550P)²+1.7664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid body (RIGU) restrains
 O2B, N5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: O2A(0.8) C24(0.5) C23(0.5) O6(0.5) O2B(0.2)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C15(H15A,H15B), C8(H8A,H8B), C9(H9A,H9B), C16(H16A,
 H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C14(H14), C20(H20), C18(H18), C7(H7), C19(H19), C13(H13), C11(H11),
 C12(H12), C6(H6), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49379(2) 0.49894(3) 0.24494(2) 0.02054(10) Uani 1 1 d . . . . .
S1 S 0.69929(4) 0.73502(8) 0.52706(3) 0.02902(15) Uani 1 1 d . . . . .
O1 O 0.48188(11) 0.6894(2) 0.17923(9) 0.0297(4) Uani 1 1 d . . . . .
F1 F 0.54976(11) 0.8605(2) 0.49164(10) 0.0537(5) Uani 1 1 d . . . . .
F2 F 0.61126(13) 0.8652(2) 0.41287(8) 0.0561(5) Uani 1 1 d . . . . .
F3 F 0.64678(14) 1.0362(2) 0.49553(11) 0.0605(5) Uani 1 1 d . . . . .
O2A O 0.56502(13) 0.7893(2) 0.26853(11) 0.0260(5) Uani 0.8 1 d . . P A 1
N4 N 0.40382(12) 0.6013(2) 0.28176(10) 0.0223(4) Uani 1 1 d . . . . .
N1 N 0.52664(12) 0.3242(2) 0.32098(10) 0.0249(4) Uani 1 1 d . . . . .
N3 N 0.41055(12) 0.3503(2) 0.16376(10) 0.0263(4) Uani 1 1 d . . . . .
N2 N 0.59892(13) 0.4466(3) 0.21797(11) 0.0281(4) Uani 1 1 d . . . . .
O4 O 0.66037(12) 0.5813(2) 0.50354(11) 0.0449(5) Uani 1 1 d . . . . .
O3 O 0.77234(13) 0.7716(3) 0.50624(12) 0.0485(5) Uani 1 1 d . . . . .
N5 N 0.52970(14) 0.8059(3) 0.20798(13) 0.0366(5) Uani 1 1 d . . . . .
O5 O 0.70448(14) 0.7727(3) 0.59709(10) 0.0512(6) Uani 1 1 d . . . . .
C21 C 0.34218(14) 0.6836(3) 0.23736(12) 0.0246(5) Uani 1 1 d . . . . .
H21 H 0.334772 0.668398 0.189772 0.030 Uiso 1 1 calc R U . . .
C17 C 0.41111(15) 0.6161(3) 0.34935(12) 0.0263(5) Uani 1 1 d . . . . .
C10 C 0.39713(15) 0.1907(3) 0.17265(14) 0.0287(5) Uani 1 1 d . . . . .
C14 C 0.37935(16) 0.4139(3) 0.10080(13) 0.0309(6) Uani 1 1 d . . . . .
H14 H 0.388141 0.526660 0.094132 0.037 Uiso 1 1 calc R U . . .
C20 C 0.28964(15) 0.7888(3) 0.25840(13) 0.0293(5) Uani 1 1 d . . . . .
H20 H 0.247009 0.844962 0.225918 0.035 Uiso 1 1 calc R U . . .
C3 C 0.67209(16) 0.4438(3) 0.26681(14) 0.0326(6) Uani 1 1 d . . . . .
C1 C 0.61730(15) 0.3332(3) 0.36084(13) 0.0312(6) Uani 1 1 d . . . . .
H1A H 0.620554 0.350378 0.409683 0.037 Uiso 1 1 calc R U . . .
H1B H 0.643528 0.226587 0.356941 0.037 Uiso 1 1 calc R U . . .
C2 C 0.66690(16) 0.4665(4) 0.33823(14) 0.0344(6) Uani 1 1 d . . . . .
H2A H 0.641003 0.573674 0.341845 0.041 Uiso 1 1 calc R U . . .
H2B H 0.723608 0.468115 0.369413 0.041 Uiso 1 1 calc R U . . .
C22 C 0.62378(17) 0.8824(3) 0.48047(13) 0.0339(6) Uani 1 1 d . . . . .
C15 C 0.47625(16) 0.3383(3) 0.37116(13) 0.0321(6) Uani 1 1 d . . . . .
H15A H 0.499593 0.264617 0.410259 0.038 Uiso 1 1 calc R U . . .
H15B H 0.418901 0.302179 0.349088 0.038 Uiso 1 1 calc R U . . .
C18 C 0.36032(17) 0.7205(4) 0.37323(13) 0.0353(6) Uani 1 1 d . . . . .
H18 H 0.366739 0.730122 0.420933 0.042 Uiso 1 1 calc R U . . .
C8 C 0.51280(16) 0.1596(3) 0.28721(14) 0.0308(6) Uani 1 1 d . . . . .
H8A H 0.529066 0.075130 0.323210 0.037 Uiso 1 1 calc R U . . .
H8B H 0.550551 0.149244 0.257539 0.037 Uiso 1 1 calc R U . . .
C7 C 0.59859(18) 0.4249(4) 0.15260(14) 0.0373(6) Uani 1 1 d . . . . .
H7 H 0.547096 0.427435 0.118508 0.045 Uiso 1 1 calc R U . . .
C9 C 0.42502(16) 0.1216(3) 0.24421(14) 0.0332(6) Uani 1 1 d . . . . .
H9A H 0.419177 0.001245 0.240760 0.040 Uiso 1 1 calc R U . . .
H9B H 0.386113 0.160993 0.269610 0.040 Uiso 1 1 calc R U . . .
C19 C 0.30024(17) 0.8109(3) 0.32770(14) 0.0352(6) Uani 1 1 d . . . . .
H19 H 0.266897 0.886743 0.343713 0.042 Uiso 1 1 calc R U . . .
C16 C 0.47434(17) 0.5114(3) 0.39740(13) 0.0342(6) Uani 1 1 d . . . . .
H16A H 0.461847 0.507957 0.442232 0.041 Uiso 1 1 calc R U . . .
H16B H 0.529737 0.561424 0.404311 0.041 Uiso 1 1 calc R U . . .
C13 C 0.33527(18) 0.3233(4) 0.04555(14) 0.0384(6) Uani 1 1 d . . . . .
H13 H 0.313535 0.373003 0.002167 0.046 Uiso 1 1 calc R U . . .
C11 C 0.35481(17) 0.0924(3) 0.11869(15) 0.0387(6) Uani 1 1 d . . . . .
H11 H 0.347490 -0.020654 0.125938 0.046 Uiso 1 1 calc R U . . .
C12 C 0.32356(19) 0.1590(4) 0.05482(16) 0.0444(7) Uani 1 1 d . . . . .
H12 H 0.294361 0.092916 0.017673 0.053 Uiso 1 1 calc R U . . .
C6 C 0.6703(2) 0.3988(4) 0.13264(17) 0.0479(8) Uani 1 1 d . . . . .
H6 H 0.668121 0.382675 0.085920 0.058 Uiso 1 1 calc R U . . .
C4 C 0.74590(19) 0.4200(4) 0.24972(18) 0.0470(7) Uani 1 1 d . . . . .
H4 H 0.796985 0.419509 0.284316 0.056 Uiso 1 1 calc R U . . .
C5 C 0.7447(2) 0.3970(4) 0.18217(18) 0.0530(9) Uani 1 1 d . . . . .
H5 H 0.794937 0.380096 0.170034 0.064 Uiso 1 1 calc R U . . .
C25 C 0.5213(4) 1.0987(10) 0.0143(4) 0.134(3) Uani 1 1 d . . . B 1
C24 C 0.5124(6) 0.8192(14) 0.0320(4) 0.080(3) Uani 0.5 1 d . . P . .
C23 C 0.5963(5) 0.8610(10) 0.0687(4) 0.064(2) Uani 0.5 1 d . . P B 1
O6 O 0.5680(9) 1.0267(11) 0.0639(6) 0.153(4) Uani 0.5 1 d . . P B 1
O2B O 0.5475(5) 0.9105(8) 0.1696(4) 0.0200(16) Uani 0.2 1 d . . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 2.0270(17) . ?
Cu1 N4 2.038(2) . ?
Cu1 N1 2.068(2) . ?
Cu1 N3 2.215(2) . ?
Cu1 N2 2.030(2) . ?
S1 O4 1.438(2) . ?
S1 O3 1.433(2) . ?
S1 O5 1.437(2) . ?
S1 C22 1.818(3) . ?
O1 N5 1.281(3) . ?
F1 C22 1.334(3) . ?
F2 C22 1.341(3) . ?
F3 C22 1.327(3) . ?
O2A N5 1.221(3) . ?
N4 C21 1.353(3) . ?
N4 C17 1.352(3) . ?
N1 C1 1.519(3) . ?
N1 C15 1.496(3) . ?
N1 C8 1.501(3) . ?
N3 C10 1.346(3) . ?
N3 C14 1.349(3) . ?
N2 C3 1.354(3) . ?
N2 C7 1.340(3) . ?
N5 O2B 1.248(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.381(3) . ?
C17 C18 1.384(4) . ?
C17 C16 1.501(3) . ?
C10 C9 1.512(4) . ?
C10 C11 1.390(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.381(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(4) . ?
C3 C2 1.490(4) . ?
C3 C4 1.388(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.517(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.527(3) . ?
C7 H7 0.9500 . ?
C7 C6 1.387(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C19 H19 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C13 H13 0.9500 . ?
C13 C12 1.379(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(4) . ?
C12 H12 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.375(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(5) . ?
C5 H5 0.9500 . ?
C25 C25 1.797(15) 3_675 ?
C25 C24 1.171(11) 3_675 ?
C25 O6 1.244(12) . ?
C24 C23 1.444(12) . ?
C23 O6 1.430(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N4 88.63(8) . . ?
O1 Cu1 N1 169.43(7) . . ?
O1 Cu1 N3 90.07(7) . . ?
O1 Cu1 N2 85.48(8) . . ?
N4 Cu1 N1 94.77(8) . . ?
N4 Cu1 N3 96.86(8) . . ?
N1 Cu1 N3 99.44(8) . . ?
N2 Cu1 N4 166.03(8) . . ?
N2 Cu1 N1 88.94(8) . . ?
N2 Cu1 N3 95.80(8) . . ?
O4 S1 C22 102.55(12) . . ?
O3 S1 O4 115.62(14) . . ?
O3 S1 O5 114.94(14) . . ?
O3 S1 C22 103.79(13) . . ?
O5 S1 O4 114.66(14) . . ?
O5 S1 C22 102.74(13) . . ?
N5 O1 Cu1 109.50(15) . . ?
C21 N4 Cu1 117.86(16) . . ?
C17 N4 Cu1 122.60(15) . . ?
C17 N4 C21 118.4(2) . . ?
C1 N1 Cu1 113.00(15) . . ?
C15 N1 Cu1 111.81(15) . . ?
C15 N1 C1 107.56(19) . . ?
C15 N1 C8 109.6(2) . . ?
C8 N1 Cu1 107.54(15) . . ?
C8 N1 C1 107.22(19) . . ?
C10 N3 Cu1 121.84(17) . . ?
C10 N3 C14 117.8(2) . . ?
C14 N3 Cu1 119.97(16) . . ?
C3 N2 Cu1 119.13(17) . . ?
C7 N2 Cu1 121.76(18) . . ?
C7 N2 C3 119.0(2) . . ?
O2A N5 O1 116.8(2) . . ?
O2A N5 O2B 125.0(4) . . ?
O2B N5 O1 116.9(4) . . ?
N4 C21 H21 118.7 . . ?
N4 C21 C20 122.7(2) . . ?
C20 C21 H21 118.7 . . ?
N4 C17 C18 121.2(2) . . ?
N4 C17 C16 117.6(2) . . ?
C18 C17 C16 121.2(2) . . ?
N3 C10 C9 118.2(2) . . ?
N3 C10 C11 121.6(2) . . ?
C11 C10 C9 120.1(2) . . ?
N3 C14 H14 118.3 . . ?
N3 C14 C13 123.3(3) . . ?
C13 C14 H14 118.3 . . ?
C21 C20 H20 120.6 . . ?
C21 C20 C19 118.7(2) . . ?
C19 C20 H20 120.6 . . ?
N2 C3 C2 115.6(2) . . ?
N2 C3 C4 120.8(3) . . ?
C4 C3 C2 123.6(3) . . ?
N1 C1 H1A 108.5 . . ?
N1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 N1 115.2(2) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C3 C2 C1 112.8(2) . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
F1 C22 S1 111.80(19) . . ?
F1 C22 F2 105.5(2) . . ?
F2 C22 S1 110.99(18) . . ?
F3 C22 S1 113.0(2) . . ?
F3 C22 F1 108.3(2) . . ?
F3 C22 F2 106.9(2) . . ?
N1 C15 H15A 109.1 . . ?
N1 C15 H15B 109.1 . . ?
N1 C15 C16 112.4(2) . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
N1 C8 H8A 108.1 . . ?
N1 C8 H8B 108.1 . . ?
N1 C8 C9 116.8(2) . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 H8A 108.1 . . ?
C9 C8 H8B 108.1 . . ?
N2 C7 H7 118.6 . . ?
N2 C7 C6 122.7(3) . . ?
C6 C7 H7 118.6 . . ?
C10 C9 C8 118.2(2) . . ?
C10 C9 H9A 107.7 . . ?
C10 C9 H9B 107.7 . . ?
C8 C9 H9A 107.7 . . ?
C8 C9 H9B 107.7 . . ?
H9A C9 H9B 107.1 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.7(2) . . ?
C18 C19 H19 120.6 . . ?
C17 C16 C15 112.5(2) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C15 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C14 C13 H13 120.8 . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 H13 120.8 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C13 C12 H12 120.5 . . ?
C11 C12 C13 118.9(3) . . ?
C11 C12 H12 120.5 . . ?
C7 C6 H6 120.8 . . ?
C5 C6 C7 118.3(3) . . ?
C5 C6 H6 120.8 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C24 C25 C25 101.1(8) 3_675 3_675 ?
C24 C25 O6 169.8(10) 3_675 . ?
O6 C25 C25 86.8(8) . 3_675 ?
C25 C24 C23 118.0(8) 3_675 . ?
O6 C23 C24 86.0(9) . . ?
C25 O6 C23 128.9(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 N5 O2A -7.3(3) . . . . ?
Cu1 O1 N5 O2B 160.2(4) . . . . ?
Cu1 N4 C21 C20 -164.38(19) . . . . ?
Cu1 N4 C17 C18 163.6(2) . . . . ?
Cu1 N4 C17 C16 -18.4(3) . . . . ?
Cu1 N1 C1 C2 0.0(3) . . . . ?
Cu1 N1 C15 C16 -50.0(2) . . . . ?
Cu1 N1 C8 C9 -58.6(3) . . . . ?
Cu1 N3 C10 C9 13.0(3) . . . . ?
Cu1 N3 C10 C11 -170.5(2) . . . . ?
Cu1 N3 C14 C13 172.0(2) . . . . ?
Cu1 N2 C3 C2 5.0(3) . . . . ?
Cu1 N2 C3 C4 -175.4(2) . . . . ?
Cu1 N2 C7 C6 176.0(2) . . . . ?
N4 C21 C20 C19 -0.1(4) . . . . ?
N4 C17 C18 C19 0.6(4) . . . . ?
N4 C17 C16 C15 -41.4(3) . . . . ?
N1 C1 C2 C3 -63.2(3) . . . . ?
N1 C15 C16 C17 82.2(3) . . . . ?
N1 C8 C9 C10 79.8(3) . . . . ?
N3 C10 C9 C8 -48.4(3) . . . . ?
N3 C10 C11 C12 -1.8(4) . . . . ?
N3 C14 C13 C12 -1.0(4) . . . . ?
N2 C3 C2 C1 61.6(3) . . . . ?
N2 C3 C4 C5 -0.8(5) . . . . ?
N2 C7 C6 C5 -0.7(5) . . . . ?
O4 S1 C22 F1 56.4(2) . . . . ?
O4 S1 C22 F2 -61.1(2) . . . . ?
O4 S1 C22 F3 178.9(2) . . . . ?
O3 S1 C22 F1 177.10(19) . . . . ?
O3 S1 C22 F2 59.7(2) . . . . ?
O3 S1 C22 F3 -60.4(2) . . . . ?
O5 S1 C22 F1 -62.9(2) . . . . ?
O5 S1 C22 F2 179.7(2) . . . . ?
O5 S1 C22 F3 59.6(2) . . . . ?
C21 N4 C17 C18 -4.0(4) . . . . ?
C21 N4 C17 C16 174.1(2) . . . . ?
C21 C20 C19 C18 -3.3(4) . . . . ?
C17 N4 C21 C20 3.7(3) . . . . ?
C17 C18 C19 C20 3.0(4) . . . . ?
C10 N3 C14 C13 -0.5(4) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C14 N3 C10 C9 -174.6(2) . . . . ?
C14 N3 C10 C11 1.9(4) . . . . ?
C14 C13 C12 C11 1.1(5) . . . . ?
C3 N2 C7 C6 0.2(4) . . . . ?
C3 C4 C5 C6 0.3(5) . . . . ?
C1 N1 C15 C16 74.6(2) . . . . ?
C1 N1 C8 C9 179.6(2) . . . . ?
C2 C3 C4 C5 178.8(3) . . . . ?
C15 N1 C1 C2 -123.9(2) . . . . ?
C15 N1 C8 C9 63.1(3) . . . . ?
C18 C17 C16 C15 136.7(3) . . . . ?
C8 N1 C1 C2 118.3(2) . . . . ?
C8 N1 C15 C16 -169.2(2) . . . . ?
C7 N2 C3 C2 -179.2(2) . . . . ?
C7 N2 C3 C4 0.5(4) . . . . ?
C7 C6 C5 C4 0.4(5) . . . . ?
C9 C10 C11 C12 174.6(3) . . . . ?
C16 C17 C18 C19 -177.4(3) . . . . ?
C11 C10 C9 C8 135.0(3) . . . . ?
C4 C3 C2 C1 -118.0(3) . . . . ?
C25 C25 O6 C23 25.9(14) 3_675 . . . ?
C25 C24 C23 O6 42.9(11) 3_675 . . . ?
C24 C25 O6 C23 -115(6) 3_675 . . . ?
C24 C23 O6 C25 -42.3(14) . . . . ?

_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_161223
_database_code_depnum_ccdc_archive 'CCDC 2392146'
loop_
_audit_author_name
_audit_author_address
'Yuma Morimoto'
;Institute of Science Tokyo 
Japan
;
_audit_update_record             
;
2025-01-23 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_161223              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.72 Report
RESPONSE: due to a not-fully-solved solvent molecule
;
_vrf_PLAT910_161223              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: due to the beam stopper
;
_vrf_PLAT971_161223              
;
PROBLEM: Check Calcd Resid. Dens.  1.07Ang From C37             2.69 eA-3
RESPONSE: due to a not-fully-solved solvent molecule
;
# Added during the CSD deposition process: Thursday 23 January 2025 08:27 AM
# end Validation Reply Form

_audit_creation_date             2025-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Cu N5 O2, C F3 O3 S, C2 H3 N, C3'
_chemical_formula_sum            'C36 H27 Cu F3 N6 O5 S'
_chemical_formula_weight         776.23
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5052(6)
_cell_length_b                   13.2148(9)
_cell_length_c                   15.9584(12)
_cell_angle_alpha                66.2124(19)
_cell_angle_beta                 78.309(2)
_cell_angle_gamma                79.4556(19)
_cell_volume                     1784.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15504
_cell_measurement_temperature    103.00
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17699
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.068
_diffrn_ambient_temperature      103.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7409
_reflns_number_total             8110
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.801
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8110
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1177P)²+3.8221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1832
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N6A-C32A
 1.16 with sigma of 0.02
 N6-C32
 1.16 with sigma of 0.02
 C33-C32
 1.52 with sigma of 0.02
 C33A-C32A
 1.52 with sigma of 0.02
 C34-C35
 1.52 with sigma of 0.02
 C36-C35
 1.52 with sigma of 0.02
 C36-C37
 1.52 with sigma of 0.02
 C34-C36
 2.6 with sigma of 0.02
 C35-C37
 2.6 with sigma of 0.02
2. Rigid body (RIGU) restrains
 N6, C32, N6A, C32A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C32, C33, C32A, C33A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: N6(0.5) C32(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) N6A(0.5)
 C32A(0.5) C33A(0.5) H33D(0.5) H33E(0.5) H33F(0.5) C37(0.5) C36(0.5)
4.a Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59341(3) 0.48239(3) 0.19723(2) 0.01378(13) Uani 1 1 d . . . . .
S1 S 0.23868(12) 0.98588(8) 0.17173(8) 0.0428(3) Uani 1 1 d . . . . .
F1 F 0.4814(4) 0.9350(3) 0.2431(3) 0.0840(12) Uani 1 1 d . . . . .
F2 F 0.4452(4) 1.1087(3) 0.1480(4) 0.0900(13) Uani 1 1 d . . . . .
F3 F 0.5056(4) 0.9792(3) 0.0935(3) 0.0848(11) Uani 1 1 d . . . . .
O1 O 0.6224(2) 0.32640(17) 0.20885(15) 0.0200(4) Uani 1 1 d . . . . .
O2 O 0.5683(3) 0.4031(2) 0.07238(16) 0.0274(5) Uani 1 1 d . . . . .
O3 O 0.2480(3) 0.8727(2) 0.1850(2) 0.0426(7) Uani 1 1 d . . . . .
O4 O 0.1743(7) 1.0075(4) 0.2541(4) 0.0999(18) Uani 1 1 d . . . . .
O5 O 0.1976(4) 1.0689(3) 0.0901(3) 0.0755(13) Uani 1 1 d . . . . .
N1 N 0.5501(3) 0.65121(19) 0.14377(16) 0.0154(4) Uani 1 1 d . . . . .
N2 N 0.8016(3) 0.52123(19) 0.13304(16) 0.0149(4) Uani 1 1 d . . . . .
N3 N 0.6256(2) 0.5064(2) 0.32029(16) 0.0153(4) Uani 1 1 d . . . . .
N4 N 0.3697(3) 0.4947(2) 0.23919(16) 0.0166(5) Uani 1 1 d . . . . .
N5 N 0.6041(3) 0.3156(2) 0.13490(19) 0.0238(5) Uani 1 1 d . . . . .
N6 N 0.864(3) 0.8395(13) 0.1549(13) 0.040(3) Uani 0.5 1 d D . P A 1
C1 C 0.6559(3) 0.6932(3) 0.0594(2) 0.0196(6) Uani 1 1 d . . . . .
H1A H 0.663(4) 0.767(4) 0.039(3) 0.024 Uiso 1 1 d . U . . .
H1B H 0.630(4) 0.684(3) 0.012(3) 0.024 Uiso 1 1 d . U . . .
C2 C 0.5611(3) 0.6977(2) 0.2128(2) 0.0186(5) Uani 1 1 d . . . . .
H2A H 0.470(4) 0.737(3) 0.224(3) 0.022 Uiso 1 1 d . U . . .
H2B H 0.625(4) 0.760(3) 0.183(3) 0.022 Uiso 1 1 d . U . . .
C3 C 0.4013(3) 0.6748(3) 0.1197(2) 0.0190(5) Uani 1 1 d . . . . .
H3A H 0.405(4) 0.661(3) 0.066(3) 0.023 Uiso 1 1 d . U . . .
H3B H 0.373(4) 0.747(4) 0.106(3) 0.023 Uiso 1 1 d . U . . .
C4 C 0.8011(3) 0.6271(2) 0.07470(19) 0.0165(5) Uani 1 1 d . . . . .
C5 C 0.9275(3) 0.6771(2) 0.0244(2) 0.0187(5) Uani 1 1 d . . . . .
H5 H 0.916(4) 0.751(3) -0.016(3) 0.022 Uiso 1 1 d . U . . .
C6 C 1.0579(3) 0.6134(2) 0.0345(2) 0.0188(5) Uani 1 1 d . . . . .
H6 H 1.148(4) 0.643(3) 0.006(3) 0.023 Uiso 1 1 d . U . . .
C7 C 1.0644(3) 0.5007(2) 0.09600(19) 0.0162(5) Uani 1 1 d . . . . .
C8 C 1.1971(3) 0.4310(3) 0.1088(2) 0.0196(6) Uani 1 1 d . . . . .
H8 H 1.286(4) 0.465(3) 0.075(3) 0.024 Uiso 1 1 d . U . . .
C9 C 1.1995(3) 0.3220(3) 0.1688(2) 0.0212(6) Uani 1 1 d . . . . .
H9 H 1.285(5) 0.284(3) 0.172(3) 0.025 Uiso 1 1 d . U . . .
C10 C 1.0698(3) 0.2781(3) 0.2188(2) 0.0214(6) Uani 1 1 d . . . . .
H10 H 1.076(4) 0.209(4) 0.255(3) 0.026 Uiso 1 1 d . U . . .
C11 C 0.9390(3) 0.3436(2) 0.2085(2) 0.0185(5) Uani 1 1 d . . . . .
H11 H 0.854(4) 0.318(3) 0.240(3) 0.022 Uiso 1 1 d . U . . .
C12 C 0.9327(3) 0.4558(2) 0.14582(18) 0.0154(5) Uani 1 1 d . . . . .
C13 C 0.6116(3) 0.6141(2) 0.30262(19) 0.0160(5) Uani 1 1 d . . . . .
C14 C 0.6380(3) 0.6577(3) 0.3656(2) 0.0208(6) Uani 1 1 d . . . . .
H14 H 0.635(4) 0.730(4) 0.350(3) 0.025 Uiso 1 1 d . U . . .
C15 C 0.6730(3) 0.5857(3) 0.4497(2) 0.0215(6) Uani 1 1 d . . . . .
H15 H 0.693(4) 0.616(3) 0.487(3) 0.026 Uiso 1 1 d . U . . .
C16 C 0.6846(3) 0.4695(3) 0.47282(19) 0.0187(6) Uani 1 1 d . . . . .
C17 C 0.7200(3) 0.3891(3) 0.5592(2) 0.0229(6) Uani 1 1 d . . . . .
H17 H 0.737(5) 0.417(3) 0.605(3) 0.028 Uiso 1 1 d . U . . .
C18 C 0.7330(3) 0.2772(3) 0.5774(2) 0.0241(6) Uani 1 1 d . . . . .
H18 H 0.771(5) 0.229(4) 0.632(3) 0.029 Uiso 1 1 d . U . . .
C19 C 0.7104(3) 0.2408(3) 0.5099(2) 0.0222(6) Uani 1 1 d . . . . .
H19 H 0.717(4) 0.168(4) 0.524(3) 0.027 Uiso 1 1 d . U . . .
C20 C 0.6766(3) 0.3169(2) 0.4250(2) 0.0190(5) Uani 1 1 d . . . . .
H20 H 0.661(4) 0.293(3) 0.382(3) 0.023 Uiso 1 1 d . U . . .
C21 C 0.6619(3) 0.4318(2) 0.40510(19) 0.0160(5) Uani 1 1 d . . . . .
C22 C 0.3068(3) 0.5969(2) 0.19791(19) 0.0178(5) Uani 1 1 d . . . . .
C23 C 0.1601(3) 0.6327(3) 0.2217(2) 0.0217(6) Uani 1 1 d . . . . .
H23 H 0.125(5) 0.709(4) 0.183(3) 0.026 Uiso 1 1 d . U . . .
C24 C 0.0777(3) 0.5584(3) 0.2913(2) 0.0244(6) Uani 1 1 d . . . . .
H24 H -0.025(5) 0.580(4) 0.313(3) 0.029 Uiso 1 1 d . U . . .
C25 C 0.1405(3) 0.4489(3) 0.3381(2) 0.0221(6) Uani 1 1 d . . . . .
C26 C 0.0621(4) 0.3685(3) 0.4135(2) 0.0291(7) Uani 1 1 d . . . . .
H26 H -0.018(5) 0.381(4) 0.430(3) 0.035 Uiso 1 1 d . U . . .
C27 C 0.1249(4) 0.2636(3) 0.4571(2) 0.0319(7) Uani 1 1 d . . . . .
H27 H 0.076(5) 0.215(4) 0.508(3) 0.038 Uiso 1 1 d . U . . .
C28 C 0.2702(4) 0.2318(3) 0.4266(2) 0.0278(7) Uani 1 1 d . . . . .
H28 H 0.310(5) 0.159(4) 0.454(3) 0.033 Uiso 1 1 d . U . . .
C29 C 0.3503(3) 0.3079(3) 0.3547(2) 0.0224(6) Uani 1 1 d . . . . .
H29 H 0.436(5) 0.292(3) 0.335(3) 0.027 Uiso 1 1 d . U . . .
C30 C 0.2886(3) 0.4177(3) 0.30989(19) 0.0186(5) Uani 1 1 d . . . . .
C31 C 0.4262(6) 1.0054(4) 0.1626(5) 0.0644(16) Uani 1 1 d . . . . .
C32 C 0.853(3) 0.9326(12) 0.1073(10) 0.047(4) Uani 0.5 1 d D . P A 1
C33 C 0.847(2) 1.0529(13) 0.0452(11) 0.063(4) Uani 0.5 1 d D . P A 1
H33A H 0.829180 1.062063 -0.015927 0.095 Uiso 0.5 1 calc R U P A 1
H33B H 0.939828 1.079833 0.039037 0.095 Uiso 0.5 1 calc R U P A 1
H33C H 0.769402 1.095757 0.071631 0.095 Uiso 0.5 1 calc R U P A 1
N6A N 0.849(3) 0.8328(17) 0.1817(14) 0.056(6) Uani 0.5 1 d D . P B 2
C32A C 0.849(3) 0.9257(15) 0.1409(11) 0.050(4) Uani 0.5 1 d D . P B 2
C33A C 0.8414(19) 1.0482(14) 0.0882(10) 0.062(4) Uani 0.5 1 d D . P B 2
H33D H 0.793325 1.068340 0.033894 0.093 Uiso 0.5 1 calc R U P B 2
H33E H 0.939523 1.070283 0.068082 0.093 Uiso 0.5 1 calc R U P B 2
H33F H 0.786549 1.086697 0.127876 0.093 Uiso 0.5 1 calc R U P B 2
C34 C 0.0187(6) -0.0246(4) 0.5500(4) 0.0613(14) Uani 1 1 d D . . . .
C35 C 0.1744(7) -0.0100(5) 0.5548(4) 0.0646(14) Uani 1 1 d D . . . .
C37 C 0.3715(14) -0.0389(8) 0.6392(7) 0.076(3) Uani 0.5 1 d D . P . .
C36 C 0.2242(14) -0.0513(7) 0.6466(6) 0.070(3) Uani 0.5 1 d D . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.966(2) . ?
Cu1 N1 2.036(2) . ?
Cu1 N2 2.087(2) . ?
Cu1 N3 2.198(2) . ?
Cu1 N4 2.093(2) . ?
S1 O3 1.412(3) . ?
S1 O4 1.448(5) . ?
S1 O5 1.396(4) . ?
S1 C31 1.815(6) . ?
F1 C31 1.386(7) . ?
F2 C31 1.330(6) . ?
F3 C31 1.334(8) . ?
O1 N5 1.293(3) . ?
O2 N5 1.229(4) . ?
N1 C1 1.479(4) . ?
N1 C2 1.490(4) . ?
N1 C3 1.486(4) . ?
N2 C4 1.331(4) . ?
N2 C12 1.381(4) . ?
N3 C13 1.320(4) . ?
N3 C21 1.383(3) . ?
N4 C22 1.328(4) . ?
N4 C30 1.382(4) . ?
N6 C32 1.154(14) . ?
C1 H1A 0.91(4) . ?
C1 H1B 0.90(4) . ?
C1 C4 1.500(4) . ?
C2 H2A 0.95(4) . ?
C2 H2B 1.01(4) . ?
C2 C13 1.520(4) . ?
C3 H3A 0.94(4) . ?
C3 H3B 0.89(4) . ?
C3 C22 1.507(4) . ?
C4 C5 1.413(4) . ?
C5 H5 0.93(4) . ?
C5 C6 1.365(4) . ?
C6 H6 0.95(4) . ?
C6 C7 1.413(4) . ?
C7 C8 1.417(4) . ?
C7 C12 1.428(4) . ?
C8 H8 0.98(4) . ?
C8 C9 1.371(4) . ?
C9 H9 0.87(4) . ?
C9 C10 1.408(4) . ?
C10 H10 0.87(4) . ?
C10 C11 1.377(4) . ?
C11 H11 0.90(4) . ?
C11 C12 1.413(4) . ?
C13 C14 1.424(4) . ?
C14 H14 0.88(4) . ?
C14 C15 1.361(4) . ?
C15 H15 0.91(4) . ?
C15 C16 1.416(4) . ?
C16 C17 1.420(4) . ?
C16 C21 1.424(4) . ?
C17 H17 0.99(4) . ?
C17 C18 1.373(5) . ?
C18 H18 0.94(4) . ?
C18 C19 1.410(5) . ?
C19 H19 0.89(4) . ?
C19 C20 1.382(4) . ?
C20 H20 0.91(4) . ?
C20 C21 1.406(4) . ?
C22 C23 1.414(4) . ?
C23 H23 0.98(4) . ?
C23 C24 1.364(5) . ?
C24 H24 1.00(4) . ?
C24 C25 1.415(5) . ?
C25 C26 1.423(5) . ?
C25 C30 1.426(4) . ?
C26 H26 0.76(5) . ?
C26 C27 1.360(6) . ?
C27 H27 0.92(5) . ?
C27 C28 1.415(5) . ?
C28 H28 0.92(5) . ?
C28 C29 1.379(4) . ?
C29 H29 0.84(4) . ?
C29 C30 1.408(4) . ?
C32 C33 1.495(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N6A C32A 1.135(15) . ?
C32A C33A 1.489(15) . ?
C33A H33D 0.9800 . ?
C33A H33E 0.9800 . ?
C33A H33F 0.9800 . ?
C34 C34 1.550(12) 2_556 ?
C34 C35 1.547(8) . ?
C35 C36 1.486(9) . ?
C37 C36 1.416(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 161.24(9) . . ?
O1 Cu1 N2 97.22(9) . . ?
O1 Cu1 N3 114.53(9) . . ?
O1 Cu1 N4 98.01(9) . . ?
N1 Cu1 N2 81.62(9) . . ?
N1 Cu1 N3 84.23(9) . . ?
N1 Cu1 N4 81.31(10) . . ?
N2 Cu1 N3 91.26(9) . . ?
N2 Cu1 N4 162.69(10) . . ?
N4 Cu1 N3 89.85(9) . . ?
O3 S1 O4 113.1(2) . . ?
O3 S1 C31 102.6(2) . . ?
O4 S1 C31 101.7(4) . . ?
O5 S1 O3 120.0(3) . . ?
O5 S1 O4 113.8(3) . . ?
O5 S1 C31 102.4(3) . . ?
N5 O1 Cu1 112.77(18) . . ?
C1 N1 Cu1 106.95(17) . . ?
C1 N1 C2 111.5(2) . . ?
C1 N1 C3 110.4(2) . . ?
C2 N1 Cu1 110.33(17) . . ?
C3 N1 Cu1 105.89(17) . . ?
C3 N1 C2 111.5(2) . . ?
C4 N2 Cu1 111.65(18) . . ?
C4 N2 C12 118.6(2) . . ?
C12 N2 Cu1 129.64(19) . . ?
C13 N3 Cu1 109.11(18) . . ?
C13 N3 C21 119.0(2) . . ?
C21 N3 Cu1 131.87(19) . . ?
C22 N4 Cu1 111.78(19) . . ?
C22 N4 C30 118.8(2) . . ?
C30 N4 Cu1 128.8(2) . . ?
O2 N5 O1 114.8(2) . . ?
N1 C1 H1A 114(3) . . ?
N1 C1 H1B 110(3) . . ?
N1 C1 C4 109.9(2) . . ?
H1A C1 H1B 105(3) . . ?
C4 C1 H1A 111(3) . . ?
C4 C1 H1B 107(3) . . ?
N1 C2 H2A 108(2) . . ?
N1 C2 H2B 109(2) . . ?
N1 C2 C13 115.8(2) . . ?
H2A C2 H2B 102(3) . . ?
C13 C2 H2A 111(2) . . ?
C13 C2 H2B 111(2) . . ?
N1 C3 H3A 108(2) . . ?
N1 C3 H3B 108(3) . . ?
N1 C3 C22 108.6(2) . . ?
H3A C3 H3B 107(3) . . ?
C22 C3 H3A 109(2) . . ?
C22 C3 H3B 116(3) . . ?
N2 C4 C1 116.7(2) . . ?
N2 C4 C5 123.8(3) . . ?
C5 C4 C1 119.4(3) . . ?
C4 C5 H5 117(2) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 H5 124(2) . . ?
C5 C6 H6 123(2) . . ?
C5 C6 C7 119.8(3) . . ?
C7 C6 H6 117(2) . . ?
C6 C7 C8 122.0(3) . . ?
C6 C7 C12 118.8(3) . . ?
C8 C7 C12 119.2(3) . . ?
C7 C8 H8 117(2) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 122(2) . . ?
C8 C9 H9 115(3) . . ?
C8 C9 C10 120.2(3) . . ?
C10 C9 H9 124(3) . . ?
C9 C10 H10 117(3) . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10 122(3) . . ?
C10 C11 H11 122(3) . . ?
C10 C11 C12 120.3(3) . . ?
C12 C11 H11 117(3) . . ?
N2 C12 C7 120.4(3) . . ?
N2 C12 C11 120.8(3) . . ?
C11 C12 C7 118.9(3) . . ?
N3 C13 C2 120.1(2) . . ?
N3 C13 C14 123.0(3) . . ?
C14 C13 C2 116.9(3) . . ?
C13 C14 H14 120(3) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 121(3) . . ?
C14 C15 H15 116(3) . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 124(3) . . ?
C15 C16 C17 123.3(3) . . ?
C15 C16 C21 118.0(3) . . ?
C17 C16 C21 118.6(3) . . ?
C16 C17 H17 118(2) . . ?
C18 C17 C16 121.0(3) . . ?
C18 C17 H17 121(2) . . ?
C17 C18 H18 116(3) . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 123(3) . . ?
C18 C19 H19 119(3) . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 121(3) . . ?
C19 C20 H20 120(2) . . ?
C19 C20 C21 120.6(3) . . ?
C21 C20 H20 119(2) . . ?
N3 C21 C16 121.0(3) . . ?
N3 C21 C20 119.6(3) . . ?
C20 C21 C16 119.4(3) . . ?
N4 C22 C3 115.5(2) . . ?
N4 C22 C23 123.9(3) . . ?
C23 C22 C3 120.5(3) . . ?
C22 C23 H23 116(2) . . ?
C24 C23 C22 118.4(3) . . ?
C24 C23 H23 125(2) . . ?
C23 C24 H24 122(2) . . ?
C23 C24 C25 119.7(3) . . ?
C25 C24 H24 118(2) . . ?
C24 C25 C26 122.5(3) . . ?
C24 C25 C30 119.0(3) . . ?
C26 C25 C30 118.4(3) . . ?
C25 C26 H26 122(4) . . ?
C27 C26 C25 121.4(3) . . ?
C27 C26 H26 116(4) . . ?
C26 C27 H27 120(3) . . ?
C26 C27 C28 120.0(3) . . ?
C28 C27 H27 120(3) . . ?
C27 C28 H28 119(3) . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 120(3) . . ?
C28 C29 H29 123(3) . . ?
C28 C29 C30 120.7(3) . . ?
C30 C29 H29 117(3) . . ?
N4 C30 C25 120.1(3) . . ?
N4 C30 C29 120.7(3) . . ?
C29 C30 C25 119.1(3) . . ?
F1 C31 S1 110.1(4) . . ?
F2 C31 S1 113.6(4) . . ?
F2 C31 F1 107.5(5) . . ?
F2 C31 F3 108.2(6) . . ?
F3 C31 S1 110.0(4) . . ?
F3 C31 F1 107.2(4) . . ?
N6 C32 C33 177(2) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6A C32A C33A 177(2) . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C35 C34 C34 113.3(5) . 2_556 ?
C36 C35 C34 119.2(6) . . ?
C37 C36 C35 112.4(8) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 N5 O2 -1.9(3) . . . . ?
Cu1 N1 C1 C4 -38.9(3) . . . . ?
Cu1 N1 C2 C13 4.4(3) . . . . ?
Cu1 N1 C3 C22 43.8(2) . . . . ?
Cu1 N2 C4 C1 -5.7(3) . . . . ?
Cu1 N2 C4 C5 177.6(2) . . . . ?
Cu1 N2 C12 C7 -178.00(19) . . . . ?
Cu1 N2 C12 C11 1.7(4) . . . . ?
Cu1 N3 C13 C2 7.2(3) . . . . ?
Cu1 N3 C13 C14 -174.6(2) . . . . ?
Cu1 N3 C21 C16 176.35(19) . . . . ?
Cu1 N3 C21 C20 -3.7(4) . . . . ?
Cu1 N4 C22 C3 10.3(3) . . . . ?
Cu1 N4 C22 C23 -171.6(2) . . . . ?
Cu1 N4 C30 C25 169.1(2) . . . . ?
Cu1 N4 C30 C29 -11.1(4) . . . . ?
O3 S1 C31 F1 -60.3(4) . . . . ?
O3 S1 C31 F2 179.0(5) . . . . ?
O3 S1 C31 F3 57.6(4) . . . . ?
O4 S1 C31 F1 56.8(4) . . . . ?
O4 S1 C31 F2 -63.9(6) . . . . ?
O4 S1 C31 F3 174.7(4) . . . . ?
O5 S1 C31 F1 174.7(4) . . . . ?
O5 S1 C31 F2 54.0(6) . . . . ?
O5 S1 C31 F3 -67.4(4) . . . . ?
N1 C1 C4 N2 30.4(4) . . . . ?
N1 C1 C4 C5 -152.7(3) . . . . ?
N1 C2 C13 N3 -8.3(4) . . . . ?
N1 C2 C13 C14 173.4(2) . . . . ?
N1 C3 C22 N4 -36.8(3) . . . . ?
N1 C3 C22 C23 145.0(3) . . . . ?
N2 C4 C5 C6 1.2(4) . . . . ?
N3 C13 C14 C15 -3.0(4) . . . . ?
N4 C22 C23 C24 0.2(4) . . . . ?
C1 N1 C2 C13 -114.3(3) . . . . ?
C1 N1 C3 C22 159.2(2) . . . . ?
C1 C4 C5 C6 -175.5(3) . . . . ?
C2 N1 C1 C4 81.8(3) . . . . ?
C2 N1 C3 C22 -76.3(3) . . . . ?
C2 C13 C14 C15 175.2(3) . . . . ?
C3 N1 C1 C4 -153.7(2) . . . . ?
C3 N1 C2 C13 121.8(3) . . . . ?
C3 C22 C23 C24 178.2(3) . . . . ?
C4 N2 C12 C7 -1.1(4) . . . . ?
C4 N2 C12 C11 178.6(2) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C5 C6 C7 C8 179.8(3) . . . . ?
C5 C6 C7 C12 0.6(4) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
C6 C7 C12 N2 0.7(4) . . . . ?
C6 C7 C12 C11 -179.0(3) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
C8 C7 C12 N2 -178.5(2) . . . . ?
C8 C7 C12 C11 1.7(4) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 1.3(4) . . . . ?
C10 C11 C12 N2 178.2(3) . . . . ?
C10 C11 C12 C7 -2.1(4) . . . . ?
C12 N2 C4 C1 176.9(2) . . . . ?
C12 N2 C4 C5 0.1(4) . . . . ?
C12 C7 C8 C9 -0.6(4) . . . . ?
C13 N3 C21 C16 -0.2(4) . . . . ?
C13 N3 C21 C20 179.8(3) . . . . ?
C13 C14 C15 C16 0.9(4) . . . . ?
C14 C15 C16 C17 -179.7(3) . . . . ?
C14 C15 C16 C21 1.4(4) . . . . ?
C15 C16 C17 C18 -178.5(3) . . . . ?
C15 C16 C21 N3 -1.8(4) . . . . ?
C15 C16 C21 C20 178.3(3) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C17 C16 C21 N3 179.3(3) . . . . ?
C17 C16 C21 C20 -0.7(4) . . . . ?
C17 C18 C19 C20 0.7(5) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C19 C20 C21 N3 -178.9(3) . . . . ?
C19 C20 C21 C16 1.0(4) . . . . ?
C21 N3 C13 C2 -175.5(2) . . . . ?
C21 N3 C13 C14 2.6(4) . . . . ?
C21 C16 C17 C18 0.4(4) . . . . ?
C22 N4 C30 C25 -0.7(4) . . . . ?
C22 N4 C30 C29 179.1(3) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 177.7(3) . . . . ?
C23 C24 C25 C30 -1.5(4) . . . . ?
C24 C25 C26 C27 179.8(3) . . . . ?
C24 C25 C30 N4 1.5(4) . . . . ?
C24 C25 C30 C29 -178.3(3) . . . . ?
C25 C26 C27 C28 -1.3(5) . . . . ?
C26 C25 C30 N4 -177.7(3) . . . . ?
C26 C25 C30 C29 2.5(4) . . . . ?
C26 C27 C28 C29 2.2(5) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C29 C30 N4 178.5(3) . . . . ?
C28 C29 C30 C25 -1.7(4) . . . . ?
C30 N4 C22 C3 -178.3(2) . . . . ?
C30 N4 C22 C23 -0.2(4) . . . . ?
C30 C25 C26 C27 -1.0(5) . . . . ?
C34 C34 C35 C36 178.8(6) 2_556 . . . ?
C34 C35 C36 C37 175.9(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_161225
_database_code_depnum_ccdc_archive 'CCDC 2392088'
loop_
_audit_author_name
_audit_author_address
'Yuma Morimoto'
;Institute of Science Tokyo 
Japan
;
_audit_update_record             
;
2024-10-18 deposited with the CCDC.	2025-02-13 downloaded from the CCDC.
;
_audit_creation_date             2024-10-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
morimoto.y.al@m.titech.ac.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H48 Cu N11 O2, C F3 O3 S, C2 H3 N'
_chemical_formula_sum            'C24 H51 Cu F3 N12 O5 S'
_chemical_formula_weight         740.36
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0382(6)
_cell_length_b                   12.5307(6)
_cell_length_c                   12.7750(7)
_cell_angle_alpha                87.1960(17)
_cell_angle_beta                 86.3890(17)
_cell_angle_gamma                86.0000(14)
_cell_volume                     1757.44(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18146
_cell_measurement_temperature    143
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.835
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             782
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_number            7994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.030
_diffrn_ambient_temperature      143
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7160
_reflns_number_total             7994
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+0.5362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0854
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N11A(0.5) N11B(0.5) O2B(0.5) O2A(0.5) O1A(0.5) O1B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C3(H3A,H3B), C6(H6A,H6B), C4(H4A,H4B)
3.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C14(H14A,H14B,
 H14C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C), C15(H15A,
 H15B,H15C), C8(H8A,H8B,H8C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C),
 C13(H13A,H13B,H13C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.47388(2) 0.81387(2) 0.75759(2) 0.01412(6) Uani 1 1 d . . . . .
S3 S -0.11140(3) 0.73524(3) 0.23644(3) 0.01995(9) Uani 1 1 d . . . . .
F4 F -0.03835(9) 0.64957(8) 0.41624(8) 0.0314(2) Uani 1 1 d . . . . .
F5 F 0.10595(9) 0.68168(12) 0.30061(9) 0.0452(3) Uani 1 1 d . . . . .
F3 F 0.00935(12) 0.81139(10) 0.38388(9) 0.0454(3) Uani 1 1 d . . . . .
O3 O -0.05681(12) 0.81051(10) 0.16215(10) 0.0308(3) Uani 1 1 d . . . . .
O4 O -0.11200(11) 0.62785(9) 0.20072(10) 0.0281(3) Uani 1 1 d . . . . .
N3 N 0.33204(11) 0.76671(9) 0.86108(10) 0.0161(2) Uani 1 1 d . . . . .
O5 O -0.22234(11) 0.77415(11) 0.29161(11) 0.0371(3) Uani 1 1 d . . . . .
N1 N 0.36659(11) 0.95602(9) 0.74696(10) 0.0157(2) Uani 1 1 d . . . . .
N4 N 0.59881(11) 0.91369(9) 0.81300(10) 0.0164(2) Uani 1 1 d . . . . .
N2 N 0.45021(11) 0.81462(10) 0.59625(10) 0.0172(2) Uani 1 1 d . . . . .
N9 N 0.80454(11) 0.94907(10) 0.83159(10) 0.0199(3) Uani 1 1 d . . . . .
N7 N 0.24875(12) 0.66141(10) 1.00295(10) 0.0200(3) Uani 1 1 d . . . . .
N8 N 0.31751(12) 0.58403(9) 0.84770(10) 0.0176(2) Uani 1 1 d . . . . .
N6 N 0.61903(11) 0.72030(10) 0.52041(10) 0.0190(3) Uani 1 1 d . . . . .
N10 N 0.71562(11) 0.81228(10) 0.93086(10) 0.0182(2) Uani 1 1 d . . . . .
N5 N 0.43371(12) 0.71304(11) 0.44643(10) 0.0220(3) Uani 1 1 d . . . . .
C7 C 0.30124(12) 0.67419(11) 0.90365(11) 0.0164(3) Uani 1 1 d . . . . .
C1 C 0.24601(13) 0.93891(12) 0.80302(12) 0.0189(3) Uani 1 1 d . . . . .
H1A H 0.192127 0.907531 0.755400 0.023 Uiso 1 1 calc R U . . .
H1B H 0.206846 1.008304 0.825273 0.023 Uiso 1 1 calc R U . . .
C2 C 0.26467(14) 0.86403(12) 0.89824(12) 0.0188(3) Uani 1 1 d . . . . .
H2A H 0.311420 0.898068 0.949628 0.023 Uiso 1 1 calc R U . . .
H2B H 0.185205 0.846458 0.932655 0.023 Uiso 1 1 calc R U . . .
C12 C 0.70406(13) 0.89227(11) 0.85541(12) 0.0169(3) Uani 1 1 d . . . . .
C5 C 0.35174(14) 0.98611(12) 0.63416(12) 0.0196(3) Uani 1 1 d . . . . .
H5A H 0.422258 1.024972 0.605040 0.024 Uiso 1 1 calc R U . . .
H5B H 0.277249 1.033988 0.626833 0.024 Uiso 1 1 calc R U . . .
C3 C 0.42822(13) 1.04017(11) 0.79756(12) 0.0188(3) Uani 1 1 d . . . . .
H3A H 0.407884 1.036663 0.874188 0.023 Uiso 1 1 calc R U . . .
H3B H 0.399444 1.111795 0.769245 0.023 Uiso 1 1 calc R U . . .
C17 C 0.49779(14) 0.75085(12) 0.52352(11) 0.0183(3) Uani 1 1 d . . . . .
C9 C 0.15208(15) 0.58905(13) 1.02945(14) 0.0255(3) Uani 1 1 d . . . . .
H9A H 0.128050 0.558507 0.965315 0.038 Uiso 1 1 calc R U . . .
H9B H 0.081755 0.628841 1.063045 0.038 Uiso 1 1 calc R U . . .
H9C H 0.181608 0.531257 1.077778 0.038 Uiso 1 1 calc R U . . .
C10 C 0.35544(14) 0.47995(12) 0.89559(13) 0.0212(3) Uani 1 1 d . . . . .
H10A H 0.433204 0.453635 0.861724 0.032 Uiso 1 1 calc R U . . .
H10B H 0.293691 0.429167 0.886574 0.032 Uiso 1 1 calc R U . . .
H10C H 0.364906 0.487145 0.970627 0.032 Uiso 1 1 calc R U . . .
C22 C -0.00383(15) 0.71954(14) 0.33919(13) 0.0258(3) Uani 1 1 d . . . . .
C21 C 0.70567(14) 0.78679(12) 0.56178(12) 0.0206(3) Uani 1 1 d . . . . .
H21A H 0.670183 0.860509 0.565430 0.031 Uiso 1 1 calc R U . . .
H21B H 0.780041 0.785523 0.515591 0.031 Uiso 1 1 calc R U . . .
H21C H 0.725299 0.759233 0.632252 0.031 Uiso 1 1 calc R U . . .
C14 C 0.89736(14) 0.96093(13) 0.90602(14) 0.0241(3) Uani 1 1 d . . . . .
H14A H 0.865773 0.940373 0.977019 0.036 Uiso 1 1 calc R U . . .
H14B H 0.918619 1.035677 0.903774 0.036 Uiso 1 1 calc R U . . .
H14C H 0.969966 0.914684 0.887205 0.036 Uiso 1 1 calc R U . . .
C16 C 0.60938(14) 0.77965(12) 0.99492(12) 0.0199(3) Uani 1 1 d . . . . .
H16A H 0.546278 0.838689 0.995865 0.030 Uiso 1 1 calc R U . . .
H16B H 0.632443 0.761176 1.066729 0.030 Uiso 1 1 calc R U . . .
H16C H 0.577990 0.717170 0.965228 0.030 Uiso 1 1 calc R U . . .
C23 C -0.00097(16) 0.30810(15) 0.31609(15) 0.0327(4) Uani 1 1 d . . . . .
C6 C 0.34258(14) 0.88559(12) 0.57417(12) 0.0205(3) Uani 1 1 d . . . . .
H6A H 0.267399 0.850348 0.597578 0.025 Uiso 1 1 calc R U . . .
H6B H 0.340862 0.903570 0.497929 0.025 Uiso 1 1 calc R U . . .
N12 N -0.03870(16) 0.22589(14) 0.31909(17) 0.0472(4) Uani 1 1 d . . . . .
C20 C 0.66495(15) 0.61195(12) 0.49665(13) 0.0243(3) Uani 1 1 d . . . . .
H20A H 0.708281 0.579470 0.556147 0.036 Uiso 1 1 calc R U . . .
H20B H 0.720752 0.614197 0.433925 0.036 Uiso 1 1 calc R U . . .
H20C H 0.596750 0.569212 0.483889 0.036 Uiso 1 1 calc R U . . .
C4 C 0.56508(13) 1.02353(11) 0.77647(12) 0.0191(3) Uani 1 1 d . . . . .
H4A H 0.587247 1.033790 0.700517 0.023 Uiso 1 1 calc R U . . .
H4B H 0.607455 1.075061 0.814994 0.023 Uiso 1 1 calc R U . . .
C11 C 0.30828(15) 0.58845(12) 0.73492(12) 0.0230(3) Uani 1 1 d . . . . .
H11A H 0.269351 0.657816 0.712618 0.034 Uiso 1 1 calc R U . . .
H11B H 0.259400 0.530887 0.715658 0.034 Uiso 1 1 calc R U . . .
H11C H 0.389861 0.579641 0.700198 0.034 Uiso 1 1 calc R U . . .
C15 C 0.82128(15) 0.73512(12) 0.93041(13) 0.0233(3) Uani 1 1 d . . . . .
H15A H 0.796312 0.664447 0.914472 0.035 Uiso 1 1 calc R U . . .
H15B H 0.855526 0.731137 0.999539 0.035 Uiso 1 1 calc R U . . .
H15C H 0.882812 0.758054 0.876926 0.035 Uiso 1 1 calc R U . . .
C8 C 0.28475(15) 0.72061(13) 1.08969(12) 0.0236(3) Uani 1 1 d . . . . .
H8A H 0.359901 0.755332 1.068674 0.035 Uiso 1 1 calc R U . . .
H8B H 0.298469 0.671246 1.150324 0.035 Uiso 1 1 calc R U . . .
H8C H 0.220142 0.775167 1.108552 0.035 Uiso 1 1 calc R U . . .
C18 C 0.30585(15) 0.69177(14) 0.46302(14) 0.0263(3) Uani 1 1 d . . . . .
H18A H 0.284549 0.683641 0.538488 0.039 Uiso 1 1 calc R U . . .
H18B H 0.291176 0.625742 0.429165 0.039 Uiso 1 1 calc R U . . .
H18C H 0.255718 0.751608 0.432573 0.039 Uiso 1 1 calc R U . . .
C19 C 0.48646(17) 0.69485(13) 0.34049(12) 0.0259(3) Uani 1 1 d . . . . .
H19A H 0.569923 0.717453 0.334250 0.039 Uiso 1 1 calc R U . . .
H19B H 0.437668 0.736372 0.289303 0.039 Uiso 1 1 calc R U . . .
H19C H 0.487154 0.618509 0.326872 0.039 Uiso 1 1 calc R U . . .
C13 C 0.83170(15) 0.99424(13) 0.72621(13) 0.0243(3) Uani 1 1 d . . . . .
H13A H 0.781142 0.963163 0.676791 0.036 Uiso 1 1 calc R U . . .
H13B H 0.917787 0.977888 0.705699 0.036 Uiso 1 1 calc R U . . .
H13C H 0.814439 1.072051 0.725239 0.036 Uiso 1 1 calc R U . . .
C24 C 0.04651(19) 0.41415(14) 0.31152(16) 0.0357(4) Uani 1 1 d . . . . .
H24A H -0.004295 0.463493 0.268193 0.054 Uiso 1 1 calc R U . . .
H24B H 0.130177 0.409822 0.280680 0.054 Uiso 1 1 calc R U . . .
H24C H 0.045529 0.440354 0.382623 0.054 Uiso 1 1 calc R U . . .
N11A N 0.5816(2) 0.5992(2) 0.7407(2) 0.0177(5) Uani 0.5 1 d . . P A 1
N11B N 0.5889(3) 0.6131(3) 0.8184(3) 0.0333(7) Uani 0.5 1 d . . P A -1
O2B O 0.6555(8) 0.5331(6) 0.7951(4) 0.0308(12) Uani 0.5 1 d . . P A -1
O2A O 0.6647(8) 0.5327(7) 0.7585(4) 0.0272(11) Uani 0.5 1 d . . P A 1
O1A O 0.5794(6) 0.6835(5) 0.7480(4) 0.0273(11) Uani 0.5 1 d . . P A 1
O1B O 0.5950(6) 0.6919(5) 0.7795(3) 0.0172(8) Uani 0.5 1 d . . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 2.0833(12) . ?
Cu1 N1 2.0727(12) . ?
Cu1 N4 2.1019(12) . ?
Cu1 N2 2.0934(12) . ?
Cu1 O1A 1.943(7) . ?
Cu1 O1B 1.980(6) . ?
S3 O3 1.4398(12) . ?
S3 O4 1.4425(12) . ?
S3 O5 1.4408(12) . ?
S3 C22 1.8195(18) . ?
F4 C22 1.341(2) . ?
F5 C22 1.3430(19) . ?
F3 C22 1.3304(19) . ?
N3 C7 1.3135(19) . ?
N3 C2 1.4666(18) . ?
N1 C1 1.4950(18) . ?
N1 C5 1.4878(19) . ?
N1 C3 1.4882(18) . ?
N4 C12 1.3178(19) . ?
N4 C4 1.4624(18) . ?
N2 C17 1.3153(19) . ?
N2 C6 1.4670(19) . ?
N9 C12 1.3696(19) . ?
N9 C14 1.461(2) . ?
N9 C13 1.456(2) . ?
N7 C7 1.3678(19) . ?
N7 C9 1.461(2) . ?
N7 C8 1.4537(19) . ?
N8 C7 1.3616(18) . ?
N8 C10 1.4589(19) . ?
N8 C11 1.4489(19) . ?
N6 C17 1.3647(19) . ?
N6 C21 1.4512(19) . ?
N6 C20 1.4551(19) . ?
N10 C12 1.3613(19) . ?
N10 C16 1.4579(19) . ?
N10 C15 1.4619(19) . ?
N5 C17 1.3692(19) . ?
N5 C18 1.455(2) . ?
N5 C19 1.4611(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.515(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.519(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.519(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C23 N12 1.136(3) . ?
C23 C24 1.459(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N11A N11B 1.024(4) . ?
N11A O2B 1.325(8) . ?
N11A O2A 1.220(9) . ?
N11A O1A 1.064(7) . ?
N11A O1B 1.306(5) . ?
N11B O2B 1.238(8) . ?
N11B O2A 1.475(7) . ?
N11B O1A 1.233(7) . ?
N11B O1B 1.088(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N4 117.92(5) . . ?
N3 Cu1 N2 118.34(5) . . ?
N1 Cu1 N3 83.22(5) . . ?
N1 Cu1 N4 82.67(5) . . ?
N1 Cu1 N2 82.73(5) . . ?
N2 Cu1 N4 119.19(5) . . ?
O1A Cu1 N3 102.6(2) . . ?
O1A Cu1 N1 172.49(16) . . ?
O1A Cu1 N4 98.48(16) . . ?
O1A Cu1 N2 90.28(14) . . ?
O1A Cu1 O1B 13.63(15) . . ?
O1B Cu1 N3 100.22(19) . . ?
O1B Cu1 N1 170.57(13) . . ?
O1B Cu1 N4 87.97(14) . . ?
O1B Cu1 N2 103.03(12) . . ?
O3 S3 O4 114.85(7) . . ?
O3 S3 O5 115.63(8) . . ?
O3 S3 C22 103.18(8) . . ?
O4 S3 C22 102.55(8) . . ?
O5 S3 O4 114.97(8) . . ?
O5 S3 C22 103.04(8) . . ?
C7 N3 Cu1 134.10(10) . . ?
C7 N3 C2 117.91(12) . . ?
C2 N3 Cu1 107.62(9) . . ?
C1 N1 Cu1 108.26(9) . . ?
C5 N1 Cu1 108.74(8) . . ?
C5 N1 C1 110.68(11) . . ?
C5 N1 C3 110.36(11) . . ?
C3 N1 Cu1 108.48(9) . . ?
C3 N1 C1 110.25(11) . . ?
C12 N4 Cu1 131.86(10) . . ?
C12 N4 C4 119.21(12) . . ?
C4 N4 Cu1 107.80(9) . . ?
C17 N2 Cu1 131.17(10) . . ?
C17 N2 C6 119.25(12) . . ?
C6 N2 Cu1 108.06(9) . . ?
C12 N9 C14 123.11(13) . . ?
C12 N9 C13 121.72(13) . . ?
C13 N9 C14 114.96(13) . . ?
C7 N7 C9 122.88(13) . . ?
C7 N7 C8 121.90(13) . . ?
C8 N7 C9 115.21(13) . . ?
C7 N8 C10 122.31(13) . . ?
C7 N8 C11 121.26(12) . . ?
C11 N8 C10 116.21(12) . . ?
C17 N6 C21 121.10(12) . . ?
C17 N6 C20 121.96(13) . . ?
C21 N6 C20 115.73(13) . . ?
C12 N10 C16 120.36(12) . . ?
C12 N10 C15 121.77(13) . . ?
C16 N10 C15 115.26(12) . . ?
C17 N5 C18 122.20(13) . . ?
C17 N5 C19 122.93(14) . . ?
C18 N5 C19 114.83(13) . . ?
N3 C7 N7 123.82(13) . . ?
N3 C7 N8 120.37(13) . . ?
N8 C7 N7 115.79(13) . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.17(12) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N3 C2 C1 107.12(12) . . ?
N3 C2 H2A 110.3 . . ?
N3 C2 H2B 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
N4 C12 N9 123.95(14) . . ?
N4 C12 N10 119.80(13) . . ?
N10 C12 N9 116.20(13) . . ?
N1 C5 H5A 109.8 . . ?
N1 C5 H5B 109.8 . . ?
N1 C5 C6 109.37(12) . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
N1 C3 H3A 109.7 . . ?
N1 C3 H3B 109.7 . . ?
N1 C3 C4 109.76(11) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
N2 C17 N6 119.95(13) . . ?
N2 C17 N5 124.23(14) . . ?
N6 C17 N5 115.80(13) . . ?
N7 C9 H9A 109.5 . . ?
N7 C9 H9B 109.5 . . ?
N7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N8 C10 H10A 109.5 . . ?
N8 C10 H10B 109.5 . . ?
N8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
F4 C22 S3 112.18(11) . . ?
F4 C22 F5 106.36(14) . . ?
F5 C22 S3 110.78(11) . . ?
F3 C22 S3 112.14(13) . . ?
F3 C22 F4 106.81(13) . . ?
F3 C22 F5 108.28(14) . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N9 C14 H14A 109.5 . . ?
N9 C14 H14B 109.5 . . ?
N9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N10 C16 H16A 109.5 . . ?
N10 C16 H16B 109.5 . . ?
N10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N12 C23 C24 179.4(2) . . ?
N2 C6 C5 106.77(12) . . ?
N2 C6 H6A 110.4 . . ?
N2 C6 H6B 110.4 . . ?
C5 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
N6 C20 H20A 109.5 . . ?
N6 C20 H20B 109.5 . . ?
N6 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C4 C3 106.33(12) . . ?
N4 C4 H4A 110.5 . . ?
N4 C4 H4B 110.5 . . ?
C3 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
N8 C11 H11A 109.5 . . ?
N8 C11 H11B 109.5 . . ?
N8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N10 C15 H15A 109.5 . . ?
N10 C15 H15B 109.5 . . ?
N10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C8 H8A 109.5 . . ?
N7 C8 H8B 109.5 . . ?
N7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N9 C13 H13A 109.5 . . ?
N9 C13 H13B 109.5 . . ?
N9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N11B N11A O2B 62.1(3) . . ?
N11B N11A O2A 81.7(3) . . ?
N11B N11A O1A 72.3(3) . . ?
N11B N11A O1B 54.0(3) . . ?
O2A N11A O2B 20.9(3) . . ?
O2A N11A O1B 113.3(5) . . ?
O1A N11A O2B 121.4(5) . . ?
O1A N11A O2A 128.0(5) . . ?
O1A N11A O1B 19.5(4) . . ?
O1B N11A O2B 103.0(4) . . ?
N11A N11B O2B 71.0(4) . . ?
N11A N11B O2A 54.9(3) . . ?
N11A N11B O1A 55.3(3) . . ?
N11A N11B O1B 76.3(3) . . ?
O2B N11B O2A 17.4(4) . . ?
O1A N11B O2B 115.3(5) . . ?
O1A N11B O2A 98.3(4) . . ?
O1B N11B O2B 124.4(5) . . ?
O1B N11B O2A 110.0(5) . . ?
O1B N11B O1A 22.1(3) . . ?
N11B O2B N11A 47.0(3) . . ?
N11A O2A N11B 43.4(3) . . ?
N11A O1A Cu1 144.5(5) . . ?
N11A O1A N11B 52.3(4) . . ?
N11B O1A Cu1 124.8(4) . . ?
N11A O1B Cu1 120.8(3) . . ?
N11B O1B Cu1 132.8(5) . . ?
N11B O1B N11A 49.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N3 C7 N7 145.20(12) . . . . ?
Cu1 N3 C7 N8 -36.8(2) . . . . ?
Cu1 N3 C2 C1 45.45(13) . . . . ?
Cu1 N1 C1 C2 35.92(13) . . . . ?
Cu1 N1 C5 C6 36.36(13) . . . . ?
Cu1 N1 C3 C4 36.10(14) . . . . ?
Cu1 N4 C12 N9 138.21(12) . . . . ?
Cu1 N4 C12 N10 -44.6(2) . . . . ?
Cu1 N4 C4 C3 45.69(13) . . . . ?
Cu1 N2 C17 N6 -44.2(2) . . . . ?
Cu1 N2 C17 N5 137.36(13) . . . . ?
Cu1 N2 C6 C5 44.79(13) . . . . ?
O3 S3 C22 F4 -178.89(11) . . . . ?
O3 S3 C22 F5 -60.20(14) . . . . ?
O3 S3 C22 F3 60.91(13) . . . . ?
O4 S3 C22 F4 -59.27(12) . . . . ?
O4 S3 C22 F5 59.42(14) . . . . ?
O4 S3 C22 F3 -179.47(12) . . . . ?
O5 S3 C22 F4 60.43(13) . . . . ?
O5 S3 C22 F5 179.12(13) . . . . ?
O5 S3 C22 F3 -59.77(13) . . . . ?
N1 C1 C2 N3 -54.75(15) . . . . ?
N1 C5 C6 N2 -54.43(15) . . . . ?
N1 C3 C4 N4 -55.07(15) . . . . ?
C7 N3 C2 C1 -140.55(13) . . . . ?
C1 N1 C5 C6 -82.44(14) . . . . ?
C1 N1 C3 C4 154.49(12) . . . . ?
C2 N3 C7 N7 -26.8(2) . . . . ?
C2 N3 C7 N8 151.19(14) . . . . ?
C12 N4 C4 C3 -145.07(13) . . . . ?
C5 N1 C1 C2 155.01(11) . . . . ?
C5 N1 C3 C4 -82.94(14) . . . . ?
C3 N1 C1 C2 -82.60(14) . . . . ?
C3 N1 C5 C6 155.24(12) . . . . ?
C17 N2 C6 C5 -147.75(13) . . . . ?
C9 N7 C7 N3 140.88(15) . . . . ?
C9 N7 C7 N8 -37.2(2) . . . . ?
C10 N8 C7 N3 142.82(14) . . . . ?
C10 N8 C7 N7 -39.02(19) . . . . ?
C21 N6 C17 N2 -26.6(2) . . . . ?
C21 N6 C17 N5 152.03(14) . . . . ?
C14 N9 C12 N4 150.76(14) . . . . ?
C14 N9 C12 N10 -26.5(2) . . . . ?
C16 N10 C12 N4 -24.9(2) . . . . ?
C16 N10 C12 N9 152.46(13) . . . . ?
C6 N2 C17 N6 151.75(14) . . . . ?
C6 N2 C17 N5 -26.7(2) . . . . ?
C20 N6 C17 N2 140.34(15) . . . . ?
C20 N6 C17 N5 -41.1(2) . . . . ?
C4 N4 C12 N9 -28.0(2) . . . . ?
C4 N4 C12 N10 149.16(13) . . . . ?
C11 N8 C7 N3 -31.6(2) . . . . ?
C11 N8 C7 N7 146.51(14) . . . . ?
C15 N10 C12 N4 135.91(15) . . . . ?
C15 N10 C12 N9 -46.73(19) . . . . ?
C8 N7 C7 N3 -38.3(2) . . . . ?
C8 N7 C7 N8 143.63(14) . . . . ?
C18 N5 C17 N2 -31.9(2) . . . . ?
C18 N5 C17 N6 149.53(15) . . . . ?
C19 N5 C17 N2 145.66(15) . . . . ?
C19 N5 C17 N6 -32.9(2) . . . . ?
C13 N9 C12 N4 -34.8(2) . . . . ?
C13 N9 C12 N10 147.93(14) . . . . ?
N11A N11B O1A Cu1 135.8(6) . . . . ?
N11A N11B O1B Cu1 97.4(4) . . . . ?
N11B N11A O1A Cu1 -99.2(7) . . . . ?
N11B N11A O1B Cu1 -122.1(6) . . . . ?
O2B N11A N11B O2A 7.5(8) . . . . ?
O2B N11A N11B O1A 141.9(6) . . . . ?
O2B N11A N11B O1B 134.4(6) . . . . ?
O2B N11A O2A N11B -19(2) . . . . ?
O2B N11A O1A Cu1 -138.9(6) . . . . ?
O2B N11A O1A N11B -39.7(5) . . . . ?
O2B N11A O1B Cu1 -162.5(4) . . . . ?
O2B N11A O1B N11B -40.4(4) . . . . ?
O2B N11B O2A N11A 156(3) . . . . ?
O2B N11B O1A Cu1 175.9(5) . . . . ?
O2B N11B O1A N11A 40.2(6) . . . . ?
O2B N11B O1B Cu1 152.4(5) . . . . ?
O2B N11B O1B N11A 55.0(6) . . . . ?
O2A N11A N11B O2B -7.5(8) . . . . ?
O2A N11A N11B O1A 134.4(6) . . . . ?
O2A N11A N11B O1B 126.9(5) . . . . ?
O2A N11A O2B N11B 159(2) . . . . ?
O2A N11A O1A Cu1 -163.0(5) . . . . ?
O2A N11A O1A N11B -63.8(5) . . . . ?
O2A N11A O1B Cu1 178.4(4) . . . . ?
O2A N11A O1B N11B -59.5(5) . . . . ?
O2A N11B O2B N11A -21(2) . . . . ?
O2A N11B O1A Cu1 172.0(5) . . . . ?
O2A N11B O1A N11A 36.2(5) . . . . ?
O2A N11B O1B Cu1 141.5(4) . . . . ?
O2A N11B O1B N11A 44.1(4) . . . . ?
O1A N11A N11B O2B -141.9(6) . . . . ?
O1A N11A N11B O2A -134.4(6) . . . . ?
O1A N11A N11B O1B -7.5(7) . . . . ?
O1A N11A O2B N11B 43.5(6) . . . . ?
O1A N11A O2A N11B 59.8(5) . . . . ?
O1A N11A O1B Cu1 35.9(15) . . . . ?
O1A N11A O1B N11B 158(2) . . . . ?
O1A N11B O2B N11A -34.1(5) . . . . ?
O1A N11B O2A N11A -36.4(4) . . . . ?
O1A N11B O1B Cu1 80.7(15) . . . . ?
O1A N11B O1B N11A -16.7(15) . . . . ?
O1B N11A N11B O2B -134.4(6) . . . . ?
O1B N11A N11B O2A -126.9(5) . . . . ?
O1B N11A N11B O1A 7.5(7) . . . . ?
O1B N11A O2B N11B 36.4(4) . . . . ?
O1B N11A O2A N11B 44.8(4) . . . . ?
O1B N11A O1A Cu1 -118(2) . . . . ?
O1B N11A O1A N11B -18.5(17) . . . . ?
O1B N11B O2B N11A -57.4(5) . . . . ?
O1B N11B O2A N11A -55.8(5) . . . . ?
O1B N11B O1A Cu1 -64.1(14) . . . . ?
O1B N11B O1A N11A 160.2(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'




